3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione

C26H23NO2S — CID 110574523

IUPAC3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C26H23NO2S/c1-17-9-12-21(13-10-17)23-24(30-16-20-7-5-4-6-8-20)26(29)27(25(23)28)22-14-11-18(2)15-19(22)3/h4-15H,16H2,1-3H3
InChIKeyUHUOGEHOKCFBII-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.83
Rot. Bonds5

About 3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione

3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110574523) has the molecular formula C26H23NO2S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110574523
Molecular FormulaC26H23NO2S
Molecular Weight413.54 g/mol
Exact Mass413.14
IUPAC Name3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C26H23NO2S/c1-17-9-12-21(13-10-17)23-24(30-16-20-7-5-4-6-8-20)26(29)27(25(23)28)22-14-11-18(2)15-19(22)3/h4-15H,16H2,1-3H3
InChIKeyUHUOGEHOKCFBII-UHFFFAOYSA-N
XLogP5.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110574523) is 3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccc(C)cc3C)C2=O)cc1.
What is the InChIKey of 3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is UHUOGEHOKCFBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2S/c1-17-9-12-21(13-10-17)23-24(30-16-20-7-5-4-6-8-20)26(29)27(25(23)28)22-14-11-18(2)15-19(22)3/h4-15H,16H2,1-3H3.
What are the key properties of 3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 413.54 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110574523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).